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MMsINC code: MMs02337473

Type: Ionized
Formula: C₁₆H₂₂NO₃+

SMILES:

O1C2CCC1C[NH+](C2)CCCOC(=O)c1ccccc1

InChI:

InChI=1/C16H21NO3/c18-16(13-5-2-1-3-6-13)19-10-4-9-17-11-14-7-8-15(12-17)20-14/h1-3,5-6,14-15H,4,7-12H2/p+1/t14-,15+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.4447 kcal/mol

Physical Properties
Molecular Weight: 276.356 g/mol	logS: -2.68574	SlogP: 0.6796	Reactive groups: 0

Topological Properties
Globularity: 0.0371578	Sterimol/B1: 3.07676	Sterimol/B2: 3.39613	Sterimol/B3: 3.70435
Sterimol/B4: 5.6435	Sterimol/L: 17.0181

Surface and Volume Properties
Accessible surface: 542.666	Positive charged surface: 389.128	Negative charged surface: 153.539	Volume: 279.75
Hydrophobic surface: 460.899	Hydrophilic surface: 81.767

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
Chiral centers: 2

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs02337472
NCID-ZINC01710291